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COMGENEX-ZINC06839043

 MMsINC code: MMs01216908
Type: Neutral
Formula: C25H30N2O4
SMILES:   O1C(CN(CC1C)C(=O)CC(c1ccc(OC)cc1OC)c1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C25H30N2O4/c1-16-14-27(15-17(2)31-16)25(28)12-21(20-10-9-18(29-3)11-24(20)30-4)22-13-26-23-8-6-5-7-19(22)23/h5-11,13,16-17,21,26H,12,14-15H2,1-4H3/t16-,17-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -4.34743  SlogP: 4.3429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250763  Sterimol/B1: 4.17284  Sterimol/B2: 5.43012  Sterimol/B3: 6.62078
  Sterimol/B4: 8.51947  Sterimol/L: 15.6219 
 
 Surface and Volume Properties
  Accessible surface: 719.301  Positive charged surface: 529.04  Negative charged surface: 187.273  Volume: 416.75
  Hydrophobic surface: 608.227  Hydrophilic surface: 111.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.